ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H24N2O6S — CID 3673762

IUPACethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
InChIInChI=1S/C27H24N2O6S/c1-4-14-34-17-12-10-16(11-13-17)21-20-22(30)18-8-6-7-9-19(18)35-23(20)25(31)29(21)27-28-15(3)24(36-27)26(32)33-5-2/h6-13,21H,4-5,14H2,1-3H3
InChIKeyFZWJOHVDRVKMOK-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.27
Rot. Bonds7

About ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3673762) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3673762
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Nameethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
InChIInChI=1S/C27H24N2O6S/c1-4-14-34-17-12-10-16(11-13-17)21-20-22(30)18-8-6-7-9-19(18)35-23(20)25(31)29(21)27-28-15(3)24(36-27)26(32)33-5-2/h6-13,21H,4-5,14H2,1-3H3
InChIKeyFZWJOHVDRVKMOK-UHFFFAOYSA-N
XLogP5.27
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3673762) is ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.
What is the InChIKey of ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FZWJOHVDRVKMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-4-14-34-17-12-10-16(11-13-17)21-20-22(30)18-8-6-7-9-19(18)35-23(20)25(31)29(21)27-28-15(3)24(36-27)26(32)33-5-2/h6-13,21H,4-5,14H2,1-3H3.
What are the key properties of ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3673762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).